[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate

C52H90NO8P — CID 165225389

About [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate (PubChem CID 165225389) has the molecular formula C52H90NO8P and a molecular weight of 888.26 g/mol. Its IUPAC name is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate
• PubChem CID: 165225389
• Molecular Formula: C52H90NO8P
• Molecular Weight: 888.26 g/mol
• Exact Mass: 887.64
• IUPAC Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(55)53-46-47-60-62(57,58)61-49-50(54)48-59-52(56)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,30,32,36,38,50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-29,31,33-35,37,39-49H2,1-2H3,(H,53,55)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-,32-30-,38-36-
• InChIKey: HWALSINUSORPHN-BQFGHURNSA-N
• XLogP: 14.39
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.26
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate?

The IUPAC name of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate (CID 165225389) is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate.

What is the SMILES notation for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate?

The canonical SMILES for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate?

The InChIKey is HWALSINUSORPHN-BQFGHURNSA-N. The full InChI is InChI=1S/C52H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(55)53-46-47-60-62(57,58)61-49-50(54)48-59-52(56)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,30,32,36,38,50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-29,31,33-35,37,39-49H2,1-2H3,(H,53,55)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-,32-30-,38-36-.

What are the key properties of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate?

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate has a molecular weight of 888.26 g/mol, XLogP of 14.39, 45 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] henicosanoate is sourced from PubChem (CID 165225389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).